2. Academic Validation
  3. Synthesis and 2D-QSAR Study of Active Benzofuran-Based Vasodilators

Synthesis and 2D-QSAR Study of Active Benzofuran-Based Vasodilators

  • Molecules. 2017 Oct 26;22(11):1820. doi: 10.3390/molecules22111820.
Nagy M Khalifa 1 2,  Aladdin M Srour 3,  Somaia S Abd El-Karim 4,  Dalia O Saleh 5,  Mohamed A Al-Omar 6
Affiliations

Affiliations

  • 1 Pharmaceutical Chemistry Department, Drug Exploration & Development Chair (DEDC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia. [email protected].
  • 2 Therapeutical Chemistry Department, National Research Centre, Dokki, Giza 12622, Egypt. [email protected].
  • 3 Therapeutical Chemistry Department, National Research Centre, Dokki, Giza 12622, Egypt. [email protected].
  • 4 Therapeutical Chemistry Department, National Research Centre, Dokki, Giza 12622, Egypt. [email protected].
  • 5 Pharmacology Department, National Research Centre, Dokki, Giza 12622, Egypt. [email protected].
  • 6 Pharmaceutical Chemistry Department, Drug Exploration & Development Chair (DEDC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia. [email protected].
PMID: 29072621 DOI: 10.3390/molecules22111820
Abstract

A new series of 2-alkyloxy-pyridine-3-carbonitrile-benzofuran hybrids (4a-x) was synthesized. All the new derivatives were examined via the standard technique for their vasodilation activity. Some of the investigated compounds exhibited a remarkable activity, with compounds 4w, 4e, 4r, 4s, 4f and 4g believed to be the most active hits in this study with IC50 values 0.223, 0.253, 0.254, 0.268, 0.267 and 0.275 mM, respectively, compared with amiodarone hydrochloride, the reference standard used (IC50 = 0.300 mM). CODESSA PRO was employed to obtain a statistically significant 2-Dimensional Quantitative Structure Activity Relationship (2D-QSAR) model describing the bioactivity of the newly synthesized analogs (N = 24, n = 4, R² = 0.816, R²cvOO = 0.731, R²cvMO = 0.772, F = 21.103, s² = 6.191 × 10-8).

Keywords

2D-QSAR; amiodarone hydrochloride; benzofuran; vasodilation activity.

Figures
Products